(2,4,6-13C3)heptane-1,7-diol

• ChemBase ID: 136111
• Molecular Formular: C7H16O2
• Molecular Mass: 135.17870451
• Monoisotopic Mass: 135.12509427
• SMILES: C([13CH2]C[13CH2]CO)[13CH2]CO
• Canonical SMILES: OC[13CH2]C[13CH2]C[13CH2]CO
• InChI: InChI=1S/C7H16O2/c8-6-4-2-1-3-5-7-9/h8-9H,1-7H2/i1+1,4+1,5+1
• InChIKey: SXCBDZAEHILGLM-GEWHOUHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4,6-^1^3C₃)heptane-1,7-diol
• IUPAC Traditional name: (2,4,6-^1^3C₃)heptane-1,7-diol
• Synonyms: Heptamethylene glycol-2,4,6-13C3; 1,7-Heptanediol-2,4,6-13C3; 七亚甲基二醇-2,4,6-13C3; 1,7-庚二醇-2,4,6-13C3

Database IDs

• MDL Number: MFCD08702825
• PubChem SID: 162230382
• PubChem CID: 71309600

CALCULATED PROPERTIES

• Acid pKa: 16.843943
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7023493
• LogD (pH = 7.4): 0.7023493
• Log P: 0.7023493
• Molar Refractivity: 37.8666 cm^3
• Polarizability: 14.86285 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 17-19 °C(lit.)
• Boiling Point: 259 °C(lit.)
• Mass Shift: M+3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 135.16 by atom % calculation
• Linear Formula: HOCH213CH2CH213CH2CH213CH2CH2OH

DETAILS

Sigma Aldrich - 603635

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.